GENERAL INFO

Title: 000126399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.77677042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4833 -0.8595 0.0007 4.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3871 -127.7168 -140.5556 33.2027 -0.0054 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1063.77675159 Eh
Zero-point correction 0.243393 Eh
Thermal correction to Energy 0.259993 Eh
Thermal correction to Enthalpy 0.260937 Eh
Thermal correction to Gibbs Free Energy 0.198419 Eh
Sum of electronic and zero-point Energies -1063.533359 Eh
Sum of electronic and thermal Energies -1063.516758 Eh
Sum of electronic and thermal Enthalpies -1063.515814 Eh
Sum of electronic and thermal Free Energies -1063.578333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5026 0.7510 0.0007 4.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5966 -126.1030 -140.5559 32.4860 0.0058 0.0013

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